6,7,7a,8-Tetrahydro-10-methoxy-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-9-ol

Details

• Internal ID: c1ca078f-fac6-4848-a202-8199c61155dd
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-15-ol
• SMILES (Canonical): COC1=C(C2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5)O
• SMILES (Isomeric): COC1=C(C2=C(C=C1)C3=C4C(C2)NCCC4=CC5=C3OCO5)O
• InChI: InChI=1S/C18H17NO4/c1-21-13-3-2-10-11(17(13)20)7-12-15-9(4-5-19-12)6-14-18(16(10)15)23-8-22-14/h2-3,6,12,19-20H,4-5,7-8H2,1H3
• InChI Key: GIRZRPOEFSRMBI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₇NO₄
• Molecular Weight: 311.30 g/mol
• Exact Mass: 311.11575802 g/mol
• Topological Polar Surface Area (TPSA): 60.00 Ų
• XlogP: 2.40

Synonyms

• 10-Methoxy-6,7,7a,8-tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-9-ol
• 6,7,7a,8-Tetrahydro-10-methoxy-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-9-ol
• 1174316-21-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.03%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.88%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.80%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.90%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.28%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.77%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.15%	95.89%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	92.05%	91.79%
CHEMBL3438	Q05513	Protein kinase C zeta	91.23%	88.48%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.07%	86.33%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	88.75%	82.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.64%	92.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.98%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.25%	89.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.25%	95.78%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.04%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.55%	94.00%
CHEMBL2535	P11166	Glucose transporter	86.20%	98.75%
CHEMBL2056	P21728	Dopamine D1 receptor	86.01%	91.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.39%	100.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.47%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.46%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.28%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.27%	92.94%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.11%	89.62%
CHEMBL4208	P20618	Proteasome component C5	83.98%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.70%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.06%	99.17%

Plants that contains it

• Fissistigma oldhamii

Cross-Links

• PubChem: 85040252
• LOTUS: LTS0069233
• wikiData: Q105009183